4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate

C11H9BrClO4- — CID 154609353

IUPAC4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10BrClO4/c1-11(2,12)10(16)17-6-3-4-7(9(14)15)8(13)5-6/h3-5H,1-2H3,(H,14,15)/p-1
InChIKeyHLFLJZLNTQKLBZ-UHFFFAOYSA-M
MW320.55 g/mol
LogP1.78
Rot. Bonds3

About 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate

4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate (PubChem CID 154609353) has the molecular formula C11H9BrClO4- and a molecular weight of 320.55 g/mol. Its IUPAC name is 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate.

Molecular Properties

Compound Name4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate
PubChem CID154609353
Molecular FormulaC11H9BrClO4-
Molecular Weight320.55 g/mol
Exact Mass318.94
IUPAC Name4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate
SMILESCC(C)(Br)C(=O)Oc1ccc(C(=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10BrClO4/c1-11(2,12)10(16)17-6-3-4-7(9(14)15)8(13)5-6/h3-5H,1-2H3,(H,14,15)/p-1
InChIKeyHLFLJZLNTQKLBZ-UHFFFAOYSA-M
XLogP1.78
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
3,3-bis[4-(2-bromo-2-methylpropanoyl)oxyphenyl]butanoate
CID 155786549
[3-chloro-4-(4-hydroxybenzoyl)phenyl] acetate
CID 57324725
[4-[8,14,20-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-4,5,6,10,11,12,16,17,18,22,23,24-dodecahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenyl] 2-bromo-2-methylpropanoate
CID 101362472
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575
1-(2-chloro-4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 116918735
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
(2-bromo-4-chlorophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 107987161

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate?
The IUPAC name of 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate (CID 154609353) is 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate.
What is the SMILES notation for 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate?
The canonical SMILES for 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate is CC(C)(Br)C(=O)Oc1ccc(C(=O)[O-])c(Cl)c1.
What is the InChIKey of 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate?
The InChIKey is HLFLJZLNTQKLBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10BrClO4/c1-11(2,12)10(16)17-6-3-4-7(9(14)15)8(13)5-6/h3-5H,1-2H3,(H,14,15)/p-1.
What are the key properties of 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate?
4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate has a molecular weight of 320.55 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-2-methylpropanoyl)oxy-2-chlorobenzoate is sourced from PubChem (CID 154609353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).